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6MOO
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BU of 6moo by Molmil
Co-Crystal structure of P. aeruginosa LpxC-achn975 complex
Descriptor: N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
Authors:Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R.
Deposit date:2018-10-04
Release date:2019-07-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
6MO4
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BU of 6mo4 by Molmil
Co-Crystal structure of P. aeruginosa LpxC-50067 complex
Descriptor: MAGNESIUM ION, N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase
Authors:Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R.
Deposit date:2018-10-04
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.844 Å)
Cite:Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
6MOD
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BU of 6mod by Molmil
Co-Crystal structure of P. aeruginosa LpxC-50432 complex
Descriptor: GLYCEROL, MAGNESIUM ION, N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, ...
Authors:Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R.
Deposit date:2018-10-04
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
7TVK
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BU of 7tvk by Molmil
Structural, Kinetic, and Mechanistic Analysis of the Wild-Type and Inactivated Malonate Semialdehyde Decarboxylase: A Structural Basis for the Decarboxylase and Hydratase Activities
Descriptor: Malonate Semialdehyde Decarboxylase
Authors:Yang, W.J, Zhang, Y.J.
Deposit date:2022-02-05
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Kinetic, Inhibition, and Structural Characterization of a Malonate Semialdehyde Decarboxylase-like Protein from Calothrix sp. PCC 6303: A Gateway to the non-Pro1 Tautomerase Superfamily Members.
Biochemistry, 2022
3DB6
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BU of 3db6 by Molmil
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 902
Descriptor: 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea, Polo-like kinase 1
Authors:Elling, R.A, Fucini, R.V, Zhu, J, Barr, K.J, Romanowski, M.J.
Deposit date:2008-05-30
Release date:2008-08-19
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structure of the Brachydanio rerio Polo-like kinase 1 (Plk1) catalytic domain in complex with an extended inhibitor targeting the adaptive pocket of the enzyme.
Acta Crystallogr.,Sect.F, 64, 2008
6NPW
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BU of 6npw by Molmil
SSu72/Sympk in complex with Ser2/Ser5 phosphorylated peptide
Descriptor: PHOSPHATE ION, Ser2/Ser5 phosphorylated peptide, Ssu72 ortholog, ...
Authors:Irani, S, Zhang, Y.
Deposit date:2019-01-18
Release date:2019-04-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.486 Å)
Cite:Structural determinants for accurate dephosphorylation of RNA polymerase II by its cognate C-terminal domain (CTD) phosphatase during eukaryotic transcription.
J.Biol.Chem., 294, 2019
4Z5W
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BU of 4z5w by Molmil
The plant peptide hormone receptor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Phytosulfokine, ...
Authors:Chai, J, Wang, J, Han, Z.
Deposit date:2015-04-03
Release date:2016-03-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Allosteric receptor activation by the plant peptide hormone phytosulfokine
Nature, 525, 2015
6NZM
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BU of 6nzm by Molmil
Brutons tyrosine kinase in complex with compound 50.
Descriptor: 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK
Authors:Marcotte, D.J.
Deposit date:2019-02-14
Release date:2019-06-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens.
Bioorg.Med.Chem., 27, 2019
3HI6
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BU of 3hi6 by Molmil
Crystal structure of intermediate affinity I domain of integrin LFA-1 with the Fab fragment of its antibody AL-57
Descriptor: Heavy chain of Fab fragment of AL-57 against alpha L I domain, Integrin alpha-L, MANGANESE (II) ION, ...
Authors:Zhang, H, Wang, J.
Deposit date:2009-05-19
Release date:2009-09-22
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis of activation-dependent binding of ligand-mimetic antibody AL-57 to integrin LFA-1.
Proc.Natl.Acad.Sci.USA, 106, 2009
3DXX
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BU of 3dxx by Molmil
Crystal structure of EcTrmB
Descriptor: GLYCEROL, tRNA (guanine-N(7)-)-methyltransferase
Authors:Zhou, H.H, Liu, Q, Gao, Y.X, Teng, M.K, Niu, L.W.
Deposit date:2008-07-25
Release date:2009-05-19
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Monomeric tRNA (m(7)G46) methyltransferase from Escherichia coli presents a novel structure at the function-essential insertion
Proteins, 76, 2009
4Z61
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BU of 4z61 by Molmil
The plant peptide hormone receptor complex
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, PTR-ILE-PTR-THR-GLN, Phytosulfokine receptor 1, ...
Authors:Chai, J, Wang, J.
Deposit date:2015-04-03
Release date:2016-03-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Allosteric receptor activation by the plant peptide hormone phytosulfokine
Nature, 525, 2015
4Z62
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BU of 4z62 by Molmil
The plant peptide hormone free receptor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Phytosulfokine receptor 1
Authors:Chai, J, Wang, J, Han, Z.
Deposit date:2015-04-03
Release date:2016-03-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Allosteric receptor activation by the plant peptide hormone phytosulfokine
Nature, 525, 2015
3DXY
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BU of 3dxy by Molmil
Crystal structure of EcTrmB in complex with SAM
Descriptor: GLYCEROL, S-ADENOSYLMETHIONINE, SULFATE ION, ...
Authors:Zhou, H.H, Liu, Q, Gao, Y.X, Teng, M.K, Niu, L.W.
Deposit date:2008-07-25
Release date:2009-05-19
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Monomeric tRNA (m(7)G46) methyltransferase from Escherichia coli presents a novel structure at the function-essential insertion
Proteins, 76, 2009
3DXZ
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BU of 3dxz by Molmil
Crystal structure of EcTrmB in complex with SAH
Descriptor: 1,2-ETHANEDIOL, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ...
Authors:Zhou, H.H, Liu, Q, Gao, Y.X, Teng, M.K, Niu, L.W.
Deposit date:2008-07-25
Release date:2009-05-19
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Monomeric tRNA (m(7)G46) methyltransferase from Escherichia coli presents a novel structure at the function-essential insertion
Proteins, 76, 2009
8DT0
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BU of 8dt0 by Molmil
Scaffolding protein functional sites using deep learning
Descriptor: Scaffolding protein functional sites
Authors:Bera, A.K, Watson, J, Baker, D.
Deposit date:2022-07-24
Release date:2022-08-10
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Scaffolding protein functional sites using deep learning.
Science, 377, 2022
8E55
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BU of 8e55 by Molmil
Design of Diverse Asymmetric Pockets in de novo Homo-oligomeric Proteins
Descriptor: SG135
Authors:Gerben, S, Borst, A.J, Baker, D.
Deposit date:2022-08-19
Release date:2023-01-25
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (3.85 Å)
Cite:Design of Diverse Asymmetric Pockets in De Novo Homo-oligomeric Proteins.
Biochemistry, 62, 2023
8E1E
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BU of 8e1e by Molmil
Scaffolding protein functional sites using deep learning
Descriptor: SG122_C3
Authors:Bera, A.K, Gerben, S, Baker, D.
Deposit date:2022-08-10
Release date:2023-08-16
Method:X-RAY DIFFRACTION (4.27 Å)
Cite:Design of Diverse Asymmetric Pockets in De Novo Homo-oligomeric Proteins.
Biochemistry, 62, 2023
1GG9
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BU of 1gg9 by Molmil
CRYSTAL STRUCTURE OF CATALASE HPII FROM ESCHERICHIA COLI, HIS128ASN VARIANT.
Descriptor: CATALASE HPII, PROTOPORPHYRIN IX CONTAINING FE
Authors:Melik-Adamyan, W.R, Bravo, J, Carpena, X, Switala, J, Mate, M.J, Fita, I, Loewen, P.C.
Deposit date:2000-08-11
Release date:2000-08-23
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Substrate flow in catalases deduced from the crystal structures of active site variants of HPII from Escherichia coli.
Proteins, 44, 2001
1GGH
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BU of 1ggh by Molmil
CRYSTAL STRUCTURE OF CATALASE HPII FROM ESCHERICHIA COLI, HIS128ALA VARIANT.
Descriptor: CATALASE HPII, PROTOPORPHYRIN IX CONTAINING FE
Authors:Melik-Adamyan, W.R, Bravo, J, Carpena, X, Switala, J, Mate, M.J, Fita, I, Loewen, P.C.
Deposit date:2000-08-21
Release date:2000-08-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Substrate flow in catalases deduced from the crystal structures of active site variants of HPII from Escherichia coli.
Proteins, 44, 2001
1GGF
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BU of 1ggf by Molmil
CRYSTAL STRUCTURE OF CATALASE HPII FROM ESCHERICHIA COLI, VARIANT HIS128ASN, COMPLEX WITH HYDROGEN PEROXIDE.
Descriptor: CATALASE HPII, HYDROGEN PEROXIDE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Melik-Adamyan, W.R, Bravo, J, Carpena, X, Switala, J, Mate, M.J, Fita, I, Loewen, P.C.
Deposit date:2000-08-21
Release date:2000-08-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Substrate flow in catalases deduced from the crystal structures of active site variants of HPII from Escherichia coli.
Proteins, 44, 2001
1GGK
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BU of 1ggk by Molmil
CRYSTAL STRUCTURE OF CATALASE HPII FROM ESCHERICHIA COLI, ASN201HIS VARIANT.
Descriptor: CATALASE HPII, PROTOPORPHYRIN IX CONTAINING FE
Authors:Melik-Adamyan, W.R, Bravo, J, Carpena, X, Switala, J, Mate, M.J, Fita, I, Loewen, P.C.
Deposit date:2000-08-21
Release date:2000-08-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Substrate flow in catalases deduced from the crystal structures of active site variants of HPII from Escherichia coli.
Proteins, 44, 2001
3PWY
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BU of 3pwy by Molmil
Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2
Descriptor: 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
Authors:Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J.
Deposit date:2010-12-09
Release date:2011-04-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
3PN1
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BU of 3pn1 by Molmil
Novel Bacterial NAD+-dependent DNA Ligase Inhibitors with Broad Spectrum Potency and Antibacterial Efficacy In Vivo
Descriptor: 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-(butylsulfanyl)adenosine, DNA ligase
Authors:Mills, S, Eakin, A, Buurman, E, Newman, J, Gao, N, Huynh, H, Johnson, K, Lahiri, S, Shapiro, A, Walkup, G, Wei, Y, Stokes, S.
Deposit date:2010-11-18
Release date:2011-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel Bacterial NAD+-Dependent DNA Ligase Inhibitors with Broad-Spectrum Activity and Antibacterial Efficacy In Vivo.
Antimicrob.Agents Chemother., 55, 2011
7BZ7
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BU of 7bz7 by Molmil
Template lasso peptide C24 mutant F15Y
Descriptor: lasso peptide
Authors:Liu, X.H, Liu, T, Ma, X.J, Yu, J.H, Yang, D.H, Ma, M.
Deposit date:2020-04-27
Release date:2021-04-28
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Rational generation of lasso peptides based on biosynthetic gene mutations and site-selective chemical modifications.
Chem Sci, 12, 2021
7BZ9
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BU of 7bz9 by Molmil
Template lasso peptide C24 mutant I4A
Descriptor: lasso peptide
Authors:Liu, X.H, Liu, T, Ma, X.J, Yu, J.H, Yang, D.H, Ma, M.
Deposit date:2020-04-27
Release date:2021-04-28
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Rational generation of lasso peptides based on biosynthetic gene mutations and site-selective chemical modifications.
Chem Sci, 12, 2021

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PDB entries from 2024-08-28

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